5,6-dimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 35997
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(c(cc2[nH]c(cc2c1)C(=O)O)OC)OC
• Canonical SMILES: COc1cc2[nH]c(cc2cc1OC)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-9-4-6-3-8(11(13)14)12-7(6)5-10(9)16-2/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: UZHQHNDRVITJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 5,6-Dimethoxy-1H-indole-2-carboxylic acid; 5,6-Dimethoxyindole-2-carboxylic acid; 5,6-Dimethoxyindole-2-carboxylic acid; 5,6-二甲氧基吲哚-2-甲酸

Database IDs

• CAS Number: 88210-96-2
• EC Number: 000-000-0
• MDL Number: MFCD00015459
• Beilstein Number: 202249
• PubChem SID: 160999304
• PubChem CID: 139035

CALCULATED PROPERTIES

• Acid pKa: 3.6034036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5578252
• LogD (pH = 7.4): -2.0075984
• Log P: 1.3342493
• Molar Refractivity: 57.2046 cm^3
• Polarizability: 22.908577 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; ca 210°C; ca 210°C dec.
• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%
• Classification: Derivatives & analogs of Natural Compounds